int store_all_eigenvalues_to_file
Definition: scf.h:124
Treal template_blas_sqrt(Treal x)
ergo_real scan_step_factor
Definition: scf.h:138
@ mixedNorm
Definition: matInclude.h:139
int number_of_unoccupied_eigenvectors
Definition: scf.h:150
int output_expected_values_pos_operator
Definition: scf.h:112
mat::normType purification_truncation_norm
Definition: scf.h:72
A representation of Vector or point in cartesian space.
Definition: molecule.h:60
ergo_real sparse_threshold
threshold value for sparse matrix truncation.
Definition: scf.h:280
int do_acc_scan_J
Definition: scf.h:132
ergo_real starting_guess_disturbance
Definition: scf.h:89
ergo_real step_length_start
Definition: scf.h:62
static const int DISTURB_ELEMENT_MAX_COUNT
Definition: scf.h:51
int noOfBasisFuncs
Definition: basisinfo.h:120
int verify_gradient_fixeddens
Definition: scf.h:159
int eigensolver_maxiter
Definition: scf.h:156
int image_view_axis
Definition: scf.h:119
int force_unrestricted
use an unrestricted det.
Definition: scf.h:97
Code for AllocatorManager class used for memory allocation/deallocation in matrix library....
int save_permuted_F_matrix_in_bin
Definition: scf.h:128
int create_mtx_file_H_core
Definition: scf.h:140
int disturbedElementIndexVector[DISTURB_ELEMENT_MAX_COUNT]
Definition: scf.h:91
#define LOG_CAT_ERROR
Definition: output.h:47
int write_overlap_matrix
Definition: scf.h:129
void prepare(const BasisInfoStruct &basisInfo)
after the parameters are called, this routine is to be called to figure out the basis set permutation...
Definition: scf.cc:53
void init(size_t noOfRealsPerBuffer_, size_t noOfBuffers_)
Definition: AllocatorManager.h:58
double ergo_real
Definition: realtype.h:69
ergo_real eigensolver_accuracy
Definition: scf.h:155
int create_mtx_file_S
Definition: scf.h:139
int use_simple_dense_H_core
Definition: scf.h:94
std::string calculation_identifier
Definition: scf.h:54
int output_density_images_only
Definition: scf.h:114
int purification_maxmul
Definition: scf.h:81
static void setNProcs(unsigned int const nP)
Definition: matInclude.h:112
int min_number_of_iterations
Definition: scf.h:109
ergo_real shift_using_prev_density_matrix
Definition: scf.h:92
static unsigned int getMatrixParallelLevel()
Definition: matInclude.h:120
mat::normType purification_stop_crit_norm
Definition: scf.h:73
int parallelLevel
Definition: scf.h:288
Vector3D electric_field
Definition: scf.h:56
int purification_ignore_failure
Definition: scf.h:83
Definition: basisinfo.h:112
int no_of_threads_for_V
Definition: scf.h:79
int max_number_of_iterations
Definition: scf.h:110
int purification_use_rand_perturbation_for_alleigsint
Definition: scf.h:84
int compute_core_density
Definition: scf.h:116
ergo_real step_length_giveup
Definition: scf.h:61
ergo_real sparse_threshold_for_Z
Definition: scf.h:59
std::string eigenvectors_iterative_method
Definition: scf.h:154
int break_on_energy_increase
Definition: scf.h:95
Code for classes containing various options related to self-consistent field (SCF) calculations.
static void setMatrixParallelLevel(unsigned int const mPL)
Definition: matInclude.h:129
An object respresenting the configuration of the matrix library.
Definition: scf.h:276
~MatOptions()
Definition: scf.h:306
int write_diag_dens_to_file
Definition: scf.h:88
ergo_real puri_eig_acc_factor_for_guess
Definition: scf.h:63
int use_diag_on_error_guess
Definition: scf.h:123
ergo_real gap_expected_lower_bound
Definition: scf.h:71
int cht_blocksize
Definition: scf.h:75
int create_checkpoints
Definition: scf.h:65
int do_f_thresh_verification
Definition: scf.h:104
mat::SizesAndBlocks prepareMatrixSizesAndBlocks(int n_basis_functions, int sparse_block_size, int factor1, int factor2, int factor3)
Definition: matrix_utilities.cc:47
int number_of_occupied_eigenvectors
Definition: scf.h:149
int skip_H_core
Definition: scf.h:93
int do_report_density_diff
Definition: scf.h:107
int create_mtx_files_S_and_quit
Definition: scf.h:144
int output_mulliken_pop
Definition: scf.h:157
int threads
Definition: scf.h:287
void getMatrixPermutation(const BasisInfoStruct &basisInfo, int sparse_block_size, int factor1, int factor2, int factor3, std::vector< int > &permutation, std::vector< int > &inversePermutation)
Definition: matrix_utilities.cc:187
ergo_real subspace_factor_fock
Definition: scf.h:76
ergo_real electronic_temperature
Definition: scf.h:57
std::vector< int > inversePermutationHML
Definition: scf.h:279
int sparse_matrix_block_factor_2
Definition: scf.h:285
int output_density_images
Definition: scf.h:113
static unsigned int getNProcs()
Definition: matInclude.h:103
int no_of_core_electrons
Definition: scf.h:117
int compute_gradient_fixeddens
Definition: scf.h:158
int create_mtx_files_dipole
Definition: scf.h:143
std::string checkpoint_IDstr
Definition: scf.h:66
static Treal getMachineEpsilon()
Definition: matInclude.h:147
int use_diag_guess_from_file
Definition: scf.h:87
int purification_create_m_files
Definition: scf.h:82
int sparse_matrix_block_size
Definition: scf.h:283
int analyze_result_after_scf
Definition: scf.h:131
Utilities related to the hierarchical matrix library (HML), including functions for setting up permut...
int purification_with_acceleration
Definition: scf.h:69
int force_restricted
use a restricted determinant for open shell.
Definition: scf.h:96
int use_allocator_manager
Definition: scf.h:290
int create_mtx_files_F
Definition: scf.h:141
int output_homo_and_lumo_eigenvectors
Definition: scf.h:148
int starting_guess_spin_diff
Definition: scf.h:99
Basic OS access utilities.
int sg_disturb_specific_elements
Definition: scf.h:90
Definition: allocate.cc:39
int create_mtx_files_D
Definition: scf.h:142
#define LOG_CAT_INFO
Definition: output.h:49
int use_diag_on_error
Definition: scf.h:122
ergo_real purification_conv_limit
Definition: scf.h:64
int try_eigv_on_next_iteration_if_fail
Definition: scf.h:125
OutputOptions()
Definition: scf.h:314
std::vector< int > permutationHML
Definition: scf.h:278
ergo_real threshold_inch
Truncation threshold in INCH function.
Definition: scf.h:282
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
int use_simple_starting_guess
Definition: scf.h:86
#define LOG_AREA_MAIN
Definition: output.h:57
Code for setting up basis functions starting from shells.
int jump_over_X_iter_proj_method
Definition: scf.h:151
normType
Definition: matInclude.h:139
int save_full_matrices_for_matlab
Definition: scf.h:130
Parameters related to integral evaluation.
std::string method_and_basis_set
Definition: scf.h:55
int no_of_buffers_per_allocator
Definition: scf.h:289
int run_shift_and_square_method_on_F
Definition: scf.h:127
int no_of_impr_req_for_diis
Definition: scf.h:102
ergo_real purification_subspace_err_limit
Definition: scf.h:68
int output_density_at_every_step
Definition: scf.h:111
int use_dft
Definition: scf.h:85
ergo_real subspace_factor_dens
Definition: scf.h:77
ergo_real box_size_for_V_and_T
Definition: scf.h:80
std::string eigenvectors_method
Definition: scf.h:153
int spin_flip_atom_count
Definition: scf.h:98
int max_restart_count
Definition: scf.h:101
int use_new_stopping_criterion
Definition: scf.h:70
int create_basis_func_coord_file
Definition: scf.h:146
int scan_do_invcholfactor_transf
Definition: scf.h:135
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
int go_back_X_iter_proj_method
Definition: scf.h:152
int sparse_matrix_block_factor_3
Definition: scf.h:284
Options()
Initializes all the fields to sane values.
Definition: scf.h:162
int write_guess_density_only
Definition: scf.h:115
int create_2el_integral_m_file
Definition: scf.h:145
ergo_real output_density_images_boxwidth
Definition: scf.h:118
int do_acc_scan_Vxc
Definition: scf.h:134
int use_diis_always
Definition: scf.h:103
int puri_compute_eigv_in_each_iteration
Definition: scf.h:126
int use_diagonalization
Definition: scf.h:121
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
static AllocatorManager & instance()
int use_prev_vector_as_initial_guess
Definition: scf.h:147
mat::SizesAndBlocks size_block_info
Definition: scf.h:277
int max_no_of_diis_matrices
Definition: scf.h:100
int use_artificial_subspace_disturbances
Definition: scf.h:78
int sparse_matrix_block_factor_1
Definition: scf.h:286
ergo_real convergence_threshold
Definition: scf.h:60
int cht_leavesSizeMax
Definition: scf.h:74
int no_of_careful_first_scf_steps
Definition: scf.h:106
int output_statistics_mfiles
Definition: scf.h:105
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
MatOptions()
Definition: scf.h:292
ergo_real sparse_threshold_for_S
Definition: scf.h:58
int save_final_potential
Definition: scf.h:120
int do_acc_scan_K
Definition: scf.h:133
ergo_real purification_eigvalue_err_limit
Definition: scf.h:67
Functionality for writing output messages to a text file.
ergo_real scan_start_thresh
Definition: scf.h:137
ergo_real error_maxabs_for_diis
Definition: scf.h:108
int scan_no_of_steps
Definition: scf.h:136